CID 219769

5334-59-8

Structural Information

Molecular Formula

C₁₁H₆Cl₂N₄

SMILES

C1=CC(=CC=C1N2C3=C(C=N2)C(=NC=N3)Cl)Cl

InChI

InChI=1S/C11H6Cl2N4/c12-7-1-3-8(4-2-7)17-11-9(5-16-17)10(13)14-6-15-11/h1-6H

InChIKey

PVDCVYNCXXQMPX-UHFFFAOYSA-N

Compound name

4-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 4
Patents: 263.99695 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	265.00423	152.7
[M+Na]+	286.98617	166.6
[M-H]-	262.98967	154.9
[M+NH4]+	282.03077	168.1
[M+K]+	302.96011	159.3
[M+H-H2O]+	246.99421	143.0
[M+HCOO]-	308.99515	164.3
[M+CH3COO]-	323.01080	165.1
[M+Na-2H]-	284.97162	159.5
[M]+	263.99640	157.5
[M]-	263.99750	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe